Substructures Format

Each line of the substructure file specifies a substructure. The Format of the line (delimited by spaces or tabs) is:

Structure Name Type

where:

Structure: The substructure in NancyLinearForm.

Name: The name of the substructure

Type :The type of the substructure (this is used for calling up only certain types of substructures)

A example line is:

c/h                      CH-Bond                              VibrationalStructure

This defines a structure named CH-Bond with the nancy linear form structure c/h. The type of the structure is VibrationalStructure.

C/H CH-Bond VibrationalStructureN/H NH-Bond VibrationalStructureO/H OH-Bond VibrationalStructureS/H SH-Bond VibrationalStructureC(.)/H C.H-Bond VibrationalStructureN(.)/H N.H-Bond VibrationalStructureS(.)/H S.H-Bond VibrationalStructureC/C CC-Bond VibrationalStructureC/F CF-Bond VibrationalStructureC/'Cl' CCl-Bond VibrationalStructureC/I CI-Bond VibrationalStructureC(.)/C C.C-Bond VibrationalStructureC(.)/F C.F-Bond VibrationalStructureC(.)/'Cl' C.Cl-Bond VibrationalStructureC(.)/I C.I-Bond VibrationalStructureC//C CC-DoubleBond VibrationalStructureC//O CO-DoubleBond VibrationalStructurech2c(.) PrimaryCarbonRadical VibrationalStructurechc2(.) SecondaryCarbonRadical VibrationalStructurecc3(.) TertiaryCarbonRadical VibrationalStructurech2(.)/c//c PrimaryResonantCarbonRadial VibrationalStructurechc(.)/c//c SecondaryResonantCarbonRadial VibrationalStructurecc2(.)/c//c TertiaryResonantCarbonRadial VibrationalStructureoh/c AlcoholOnCarbon VibrationalStructureoh/o EtherGroup VibrationalStructureo(.)/c//c ResonantOxiRadical VibrationalStructureo//c/c(.) ResonantAldKetone VibrationalStructureo//c(.)/c/c CarbonylRadicalOnSingleCarbon VibrationalStructureo//c(.)/c//c CarbonylRadicalOnDoubleCarbon VibrationalStructurec/c(.)/o/c CarbonEtherRadical VibrationalStructurec//c/ch(.)/o/c p-CarbonEtherRadicalResonant VibrationalStructurec//c/ch(c)(.)/o/c s-CarbonEtherRadicalResonant VibrationalStructure